Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol

Mary, Y. Sheena; Panicker, C. Yohannan; Yamuna, Thammarse S.; Siddegowda, M. S.; Yathirajan, H. S.; Al‐Saadi, Abdulaziz A.; Alsenoy, C. Van

doi:10.1016/j.saa.2014.05.016

Cited by 46 publications

(7 citation statements)

References 52 publications

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“…The NH bond lengths in the present case are 1.0110Ǻ and 1.0134Ǻ [79]. C16-F17 length is 1.3630Ǻ and CF3 lengths in the present case are 1.3526, 1.3504, 1.3505Ǻ [80,81]. The CCF and FCF angles in the CF3 group are 111.4, 111.9, 111.6° and 106.9, 107.1, 107.6°, respectively [82].…”

Section: Geometrical Parameterssupporting

confidence: 46%

“…PED gives 38, 65 and 41% for theoretical υCF3, 1173, 1155, 1121 cm -1 with high IR intensities. δCF3 modes for FPTT are observed at 623, 558 cm -1 (IR), 558, 368, 270 cm -1 (Raman) and assigned at 623, 569, 476, 376, 318, 270 cm -1 (DFT) [81].…”

Section: Ir and Raman Spectramentioning

confidence: 97%

“…The υC-F (table 1) is normally at 1270-1100 cm -1 [83] and for FPTT, potential energy distribution (PED) analysis gives the υCF at 1198 cm -1 with 37% PED and experimentally bands are at 1209 cm -1 [84,85]. The CF3 vibrational modes for FPTT are at 1178, 1161, 1129 cm -1 (IR), 1168, 1156, 1133 cm -1 (Raman), 1173, 1155, 1121 cm -1 (DFT) [81,86]. PED gives 38, 65 and 41% for theoretical υCF3, 1173, 1155, 1121 cm -1 with high IR intensities.…”

Section: Ir and Raman Spectramentioning

confidence: 99%

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Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT, MD simulations

Mary¹,

Mary²,

Bielenica

et al. 2021

Preprint

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Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (FPTT) is reported. Experimental and theoretical analysis of FPTT, with Molecular Dynamics (MD) simulations, are reported for finding different parameters like: identification of suitable excipients, interactions with water, and sensitivity towards autoxidation. Molecular dynamics and docking show that FPTT can act as a potential inhibitor for new drug. Additionally, local reactivity, interactivity with water, and compatibility of FPTT molecule with frequently used excipients have been studied by combined application of density functional theory (DFT) and MD simulations. Analysis of local reactivity has been performed based on selected fundamental quantum-molecular descriptors, while interactivity with water was studied by calculations of radial distribution functions (RDFs). Compatibility with excipients has been assessed through calculations of solubility parameters, applying MD simulations.

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Section: Geometrical Parameterssupporting

confidence: 46%

Section: Ir and Raman Spectramentioning

confidence: 97%

Section: Ir and Raman Spectramentioning

confidence: 99%

See 1 more Smart Citation

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT, MD simulations

Mary¹,

Mary²,

Bielenica

et al. 2021

Preprint

View full text Add to dashboard Cite

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“…The stabilization energy forms an important characteristic in this analysis and higher this energy, greater will be the interaction between the electron donors and hence greater the extent of conjugation. Intra molecular interactions are very much important in predicting the stability and reactivity of the target molecules [11]. To study intra and inter-molecular non-bonded interactions the NBO is the efficient method for organic and bio-molecular compounds [12].…”

Section: Resultsmentioning

confidence: 99%

DFT and molecular docking investigations of oxicam derivatives

Mary

Resmi

Thomas³

2019

Heliyon

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The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the charge transfer inside the molecules are obtained. The UV-Vis spectra of the compounds are simulated to study the electronic transition in the target molecules. By using natural bond orbital (NBO), charge delocalization analyzes arising from hyper conjugative interactions and the stability of the molecules are obtained. First order hyperpolarizability of piroxicam is higher than that of isoxicam and tenoxicam. The reactive areas are thoroughly studied by MEP. Prediction of Activity Spectra gives activities, anti-inflammatory, CYP2C9 substrate and gout treatment. Docked ligands form a stable complex with the receptors.

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“…For fenuron, the CN stretching modes are assigned at 991 and 855 cm −1 theoretically and other CN stretching modes are assigned at 1237, 1212, 1138 cm −1 theoretically, while bands are observed at 1240, 1137, 993 cm −1 (IR) and at 1240, 1208, 993, 849 cm −1 (Raman) [25]. For nitrogen bonded methyl molecules, the CN stretching mode are reported at 1141, 1009 cm −1 and 992 cm −1 [26] and at 1005, 855 cm −1 (IR), and at 1008, 850 cm −1 (DFT) [27] and at 996, 954 cm −1 (DFT) by Mary et al. [28].…”

Section: Resultsmentioning

confidence: 99%

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea

Haruna

Kumar²,

Mary

et al. 2019

Heliyon

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1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A detailed analysis on the vibrational, molecular and electronic characteristics of fenuron has been carried out. Potential energy scans (PESs) performed at the B3LYP/6-311++G(d,p) level of theory predicted two possible minima corresponding to the optimized anti and synforms resulting from the internal rotation about the N-C bond. The presence of an auxochrome together with the interaction with DMSO solvent exhibited a blue shift corresponding to the C=O orbitals. Delocalization of HOMO and LUMO orbital facilitated the charge transfer effect in the molecule. The calculated HOMO-LUMO energies, chemical potential, energy gap and global hardness suggested a low softness value for the compound while its biological activity was described by the value of electrophilicity. Chlorine substitution in the phenyl ring influenced the orbital delocalization for ortho and para substitutions but that of meta remained unaffected. NLO properties were noticed to increase due to chlorine substitution in the parent molecule. The docking results suggested that the compound exhibits an inhibitory activity against mitochondrial ubiquinol-cytochrome-c reductase and can be developed as a potential anticancer agent.

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Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol

Cited by 46 publications

References 52 publications

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT, MD simulations

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT, MD simulations

DFT and molecular docking investigations of oxicam derivatives

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea

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